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2-Naphthaleneacetyl Chloride
CAS: 37859-25-9 | C12H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37859-25-9
Molecular Formula:
C12H9ClO
Molecular Mass:
204.66 g/mol
Names and Synonyms:
2-Naphthaleneacetyl Chloride
2-Naphthaleneacetyl chloride
β-Naphthylacetyl chloride
2-(2-Naphthyl)acetyl chloride
2-Naphthylacetyl chloride
Naphthalen-2-ylacetyl chloride
2-(Naphthalen-2-yl)acetyl chloride
Identifiers:
SMILES:
O=C(Cl)Cc1ccc2ccccc2c1
InChI:
InChI=1S/C12H9ClO/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2
Key Properties
Boiling Point
156-158 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
181.5-183.5 °C @ Solvent: Ligroine, Dichloromethane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.66 g/mol | CAS Common Chemistry |
| 204.656 g/mol | RDKit | |
| 204.034192588 g/mol | RDKit | |
| Boiling Point | 156-158 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CC=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9ClO/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QEJGMKHQXSZCOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181.5-183.5 °C @ Solvent: Ligroine, Dichloromethane | CAS Common Chemistry |
| Name | 2-Naphthaleneacetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.1477000000000013 | RDKit |
| Molar Refractivity | 58.51200000000002 | RDKit |
